Re: [SIESTA-L] DFT-D in SIESTA

2008-10-06 Thread Oleksandr Voznyy
DFT-D is not implemented in SIESTA. For most weakly bound systems LDA can give a good idea about what could you expect with vdW (LDA even overestimates the binding). In simple cases you can add vdW from empirical forcefields, before or after actual DFT calculations. What is your system of inter

Re: [SIESTA-L] DFT-D in SIESTA

2008-10-06 Thread Abramov, Alexander V
10/6/2008 16:55 To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] DFT-D in SIESTA DFT-D is not implemented in SIESTA. For most weakly bound systems LDA can give a good idea about what could you expect with vdW (LDA even overestimates the binding). In simple cases you can add vdW from empiri

Re: [SIESTA-L] DFT-D in SIESTA

2008-10-06 Thread Marcos Verissimo Alves
Hi Alexander, As far as I know, it is not implemented in the current distributed version. Can you send the references on that? I'd like to see how it's done, just out of curiosity. Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Abramov, Alexander V > Dear SIESTA

Re: [SIESTA-L] DFT-D in SIESTA

2008-10-06 Thread Abramov, Alexander V
Subject: Re: [SIESTA-L] DFT-D in SIESTA Hi Alexander, As far as I know, it is not implemented in the current distributed version. Can you send the references on that? I'd like to see how it's done, just out of curiosity. Marcos Vous avez écrit / You have written / Lei ha scri

[SIESTA-L] DFT-D in SIESTA

2008-10-06 Thread Abramov, Alexander V
Dear SIESTA users and developers, Could anyone please comment on any way to account for van der Waals interactions in calculations with the DFT (known as DFT-D or DFT with dispersion) in SIESTA. Is DFT-D implemented in SIESTA? Is it documented? Is it available in the current distribution? Rega